ChemSpider 2D Image | N-Allyl-2-({N-(2-ethylphenyl)-N-[(4-methylphenyl)sulfonyl]glycyl}amino)benzamide | C27H29N3O4S

N-Allyl-2-({N-(2-ethylphenyl)-N-[(4-methylphenyl)sulfonyl]glycyl}amino)benzamide

  • Molecular FormulaC27H29N3O4S
  • Average mass491.602 Da
  • Monoisotopic mass491.187866 Da
  • ChemSpider ID1638118

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-({N-(2-ethylphenyl)-N-[(4-methylphenyl)sulfonyl]glycyl}amino)-N-(prop-2-en-1-yl)benzamide
Benzamide, 2-[[2-[(2-ethylphenyl)[(4-methylphenyl)sulfonyl]amino]acetyl]amino]-N-2-propen-1-yl- [ACD/Index Name]
N-Allyl-2-({N-(2-ethylphenyl)-N-[(4-methylphenyl)sulfonyl]glycyl}amino)benzamid [German] [ACD/IUPAC Name]
N-Allyl-2-({N-(2-ethylphenyl)-N-[(4-methylphenyl)sulfonyl]glycyl}amino)benzamide [ACD/IUPAC Name]
N-Allyl-2-({N-(2-éthylphényl)-N-[(4-méthylphényl)sulfonyl]glycyl}amino)benzamide [French] [ACD/IUPAC Name]
2-{2-[N-(2-ETHYLPHENYL)4-METHYLBENZENESULFONAMIDO]ACETAMIDO}-N-(PROP-2-EN-1-YL)BENZAMIDE
N-Allyl-2-{2-[(2-ethyl-phenyl)-(toluene-4-sulfonyl)-amino]-acetylamino}-benzamide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02837927 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.621
Molar Refractivity: 137.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1208.97
ACD/KOC (pH 5.5): 5597.46
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1208.96
ACD/KOC (pH 7.4): 5597.44
Polar Surface Area: 104 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 392.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  744.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-018  (Modified Grain method)
    Subcooled liquid VP: 1.07E-014 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01081
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016815 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.489E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -12.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0431
   Biowin2 (Non-Linear Model)     :   0.9286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8547  (months      )
   Biowin4 (Primary Survey Model) :   3.4123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2949
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1866
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.43E-012 Pa (1.07E-014 mm Hg)
  Log Koa (Koawin est  ): 17.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+006 
       Octanol/air (Koa) model:  1.27E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.9156 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.810 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.026E+005
      Log Koc:  5.605 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.696 (BCF = 4961)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.364E+010  hours   (2.235E+009 days)
    Half-Life from Model Lake : 5.852E+011  hours   (2.438E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.037           3.13         1000       
   Water     4.09            1.44e+003    1000       
   Soil      44.5            2.88e+003    1000       
   Sediment  51.3            1.3e+004     0          
     Persistence Time: 3.43e+003 hr

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